ChemSpider 2D Image | 7,7-Dimethyl-10-(4-propylphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione | C27H27NO2

7,7-Dimethyl-10-(4-propylphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione

  • Molecular FormulaC27H27NO2
  • Average mass397.509 Da
  • Monoisotopic mass397.204193 Da
  • ChemSpider ID2404641

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5H-Indeno[1,2-b]quinoline-9,11-dione, 6,7,8,10-tetrahydro-7,7-dimethyl-10-(4-propylphenyl)- [ACD/Index Name]
7,7-Dimethyl-10-(4-propylphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]chinolin-9,11-dion [German] [ACD/IUPAC Name]
7,7-Diméthyl-10-(4-propylphényl)-6,7,8,10-tétrahydro-5H-indéno[1,2-b]quinoléine-9,11-dione [French] [ACD/IUPAC Name]
7,7-Dimethyl-10-(4-propylphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione [ACD/IUPAC Name]
7,7-Dimethyl-10-(4-propyl-phenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
3,3-dimethyl-11-(4-propylphenyl)-2,3,4,5,11-pentahydroindeno[3,2-b]quinoline-1,10-dione
511309-52-7 [RN]
7,7-dimethyl-10-(4-propylphenyl)-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
AC1MK7CO
AGN-PC-0K08P3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41685840 [DBID]
BAS 05590604 [DBID]
MLS000568239 [DBID]
SMR000178319 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 594.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 182.8±30.3 °C
    Index of Refraction: 1.642
    Molar Refractivity: 117.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.69
    ACD/LogD (pH 5.5): 5.92
    ACD/BCF (pH 5.5): 18625.35
    ACD/KOC (pH 5.5): 39639.43
    ACD/LogD (pH 7.4): 5.92
    ACD/BCF (pH 7.4): 18625.35
    ACD/KOC (pH 7.4): 39639.43
    Polar Surface Area: 46 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 53.2±5.0 dyne/cm
    Molar Volume: 325.6±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.98E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3144
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012035 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.863E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -11.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6512
   Biowin2 (Non-Linear Model)     :   0.0474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9384  (months      )
   Biowin4 (Primary Survey Model) :   2.9826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0437
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5240
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.64E-007 Pa (1.98E-009 mm Hg)
  Log Koa (Koawin est  ): 17.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  5.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.7514 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.408E+005
      Log Koc:  5.533 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.979 (BCF = 952.6)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.532E+010  hours   (6.383E+008 days)
    Half-Life from Model Lake : 1.671E+011  hours   (6.963E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.51  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000143        0.721        1000       
   Water     2.75            1.44e+003    1000       
   Soil      52.4            2.88e+003    1000       
   Sediment  44.9            1.3e+004     0          
     Persistence Time: 4.97e+003 hr

    Click to predict properties on the Chemicalize site


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